1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol

C14H17BrN2O — CID 106543097

IUPAC1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol
SMILESCC(CBr)C(C)Nc1nccc2ccc(O)cc12
InChIInChI=1S/C14H17BrN2O/c1-9(8-15)10(2)17-14-13-7-12(18)4-3-11(13)5-6-16-14/h3-7,9-10,18H,8H2,1-2H3,(H,16,17)
InChIKeyCKGWBEOCNIGFBL-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.77
Rot. Bonds4

About 1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol

1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol (PubChem CID 106543097) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol.

Molecular Properties

Compound Name1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol
PubChem CID106543097
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol
SMILESCC(CBr)C(C)Nc1nccc2ccc(O)cc12
InChIInChI=1S/C14H17BrN2O/c1-9(8-15)10(2)17-14-13-7-12(18)4-3-11(13)5-6-16-14/h3-7,9-10,18H,8H2,1-2H3,(H,16,17)
InChIKeyCKGWBEOCNIGFBL-UHFFFAOYSA-N
XLogP3.77
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol?
The IUPAC name of 1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol (CID 106543097) is 1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol.
What is the SMILES notation for 1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol?
The canonical SMILES for 1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol is CC(CBr)C(C)Nc1nccc2ccc(O)cc12.
What is the InChIKey of 1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol?
The InChIKey is CKGWBEOCNIGFBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-9(8-15)10(2)17-14-13-7-12(18)4-3-11(13)5-6-16-14/h3-7,9-10,18H,8H2,1-2H3,(H,16,17).
What are the key properties of 1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol?
1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol has a molecular weight of 309.21 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-3-methylbutan-2-yl)amino]isoquinolin-7-ol is sourced from PubChem (CID 106543097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).